CID 511603

6-(5-cyclopropyl-6-thioxo-1,3,5-thiadiazinan-3-yl)hexanoic acid

Structural Information

Molecular Formula
C12H20N2O2S2
SMILES
C1CC1N2CN(CSC2=S)CCCCCC(=O)O
InChI
InChI=1S/C12H20N2O2S2/c15-11(16)4-2-1-3-7-13-8-14(10-5-6-10)12(17)18-9-13/h10H,1-9H2,(H,15,16)
InChIKey
IEBVHJHMZVMBOP-UHFFFAOYSA-N
Compound name
6-(5-cyclopropyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.09662 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10390 160.7
[M+Na]+ 311.08584 166.7
[M-H]- 287.08934 162.3
[M+NH4]+ 306.13044 168.9
[M+K]+ 327.05978 160.4
[M+H-H2O]+ 271.09388 153.0
[M+HCOO]- 333.09482 166.0
[M+CH3COO]- 347.11047 199.2
[M+Na-2H]- 309.07129 157.5
[M]+ 288.09607 162.1
[M]- 288.09717 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.